data_2005src0328
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. I. R. Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C16 H24 N2 Ru'
_chemical_formula_weight          345.44
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ru'  'Ru'  -1.2594   0.8363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    Pbca
_symmetry_space_group_name_hall   '-P 2ac 2ab'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 
_cell_length_a                    7.747(9)
_cell_length_b                    15.519(18)
_cell_length_c                    25.745(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3095(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     3163
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        needle
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.18
_exptl_crystal_size_mid           0.03
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.483
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1424
_exptl_absorpt_coefficient_mu     1.002
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8402
_exptl_absorpt_correction_T_max   0.9802
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13333
_diffrn_reflns_av_R_equivalents   0.1721
_diffrn_reflns_av_sigmaI/netI     0.2068
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.04
_diffrn_reflns_theta_max          27.48
_reflns_number_total              3397
_reflns_number_gt                 1750
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0000P)²+72.1788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3397
_refine_ls_number_parameters      352
_refine_ls_number_restraints      423
_refine_ls_R_factor_all           0.2192
_refine_ls_R_factor_gt            0.1089
_refine_ls_wR_factor_ref          0.2333
_refine_ls_wR_factor_gt           0.1905
_refine_ls_goodness_of_fit_ref    1.114
_refine_ls_restrained_S_all       1.057
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.0886(15) 0.7469(8) 0.4102(4) 0.0192(17) Uani 0.852(2) 1 d PDU A 1
C2 C -0.0349(15) 0.7477(8) 0.3694(4) 0.0201(18) Uani 0.852(2) 1 d PDU A 1
C3 C -0.1138(15) 0.8323(8) 0.3679(4) 0.020(2) Uani 0.852(2) 1 d PDU A 1
H3 H -0.2019 0.8507 0.3448 0.024 Uiso 0.852(2) 1 calc PR A 1
C4 C -0.0367(15) 0.8816(8) 0.4065(4) 0.020(2) Uani 0.852(2) 1 d PDU A 1
H4 H -0.0641 0.9401 0.4136 0.024 Uiso 0.852(2) 1 calc PR A 1
C5 C 0.0884(15) 0.8331(8) 0.4341(4) 0.0187(19) Uani 0.852(2) 1 d PDU A 1
H5 H 0.1579 0.8522 0.4622 0.022 Uiso 0.852(2) 1 calc PR A 1
C6 C 0.4102(16) 0.8138(8) 0.3163(5) 0.0237(17) Uani 0.852(2) 1 d PDU A 1
H6 H 0.4758 0.7645 0.3258 0.028 Uiso 0.852(2) 1 calc PR A 1
C7 C 0.2819(15) 0.8173(8) 0.2772(4) 0.0237(18) Uani 0.852(2) 1 d PDU A 1
H7 H 0.2486 0.7711 0.2551 0.028 Uiso 0.852(2) 1 calc PR A 1
C8 C 0.2103(15) 0.9033(8) 0.2768(4) 0.0215(17) Uani 0.852(2) 1 d PDU A 1
H8 H 0.1214 0.9239 0.2546 0.026 Uiso 0.852(2) 1 calc PR A 1
C9 C 0.2956(14) 0.9500(8) 0.3148(4) 0.0211(17) Uani 0.852(2) 1 d PDU A 1
H9 H 0.2715 1.0084 0.3232 0.025 Uiso 0.852(2) 1 calc PR A 1
C10 C 0.4239(15) 0.8990(8) 0.3395(5) 0.0223(17) Uani 0.852(2) 1 d PDU A 1
H10 H 0.5024 0.9168 0.3658 0.027 Uiso 0.852(2) 1 calc PR A 1
C11 C 0.1985(15) 0.6737(8) 0.4262(5) 0.0177(19) Uani 0.852(2) 1 d PDU A 1
H11A H 0.3046 0.6966 0.4426 0.021 Uiso 0.852(2) 1 calc PR A 1
H11B H 0.2337 0.6413 0.3948 0.021 Uiso 0.852(2) 1 calc PR A 1
C12 C 0.2239(19) 0.5391(9) 0.4733(6) 0.023(3) Uani 0.852(2) 1 d PDU A 1
H12A H 0.2568 0.5121 0.4404 0.034 Uiso 0.852(2) 1 calc PR A 1
H12B H 0.1616 0.4972 0.4948 0.034 Uiso 0.852(2) 1 calc PR A 1
H12C H 0.3280 0.5581 0.4917 0.034 Uiso 0.852(2) 1 calc PR A 1
C13 C 0.0744(18) 0.6562(10) 0.5120(5) 0.024(3) Uani 0.852(2) 1 d PDU A 1
H13A H 0.0214 0.6151 0.5361 0.037 Uiso 0.852(2) 1 calc PR A 1
H13B H -0.0057 0.7039 0.5055 0.037 Uiso 0.852(2) 1 calc PR A 1
H13C H 0.1813 0.6787 0.5272 0.037 Uiso 0.852(2) 1 calc PR A 1
C14 C -0.0871(17) 0.6691(10) 0.3342(6) 0.025(2) Uani 0.852(2) 1 d PDU A 1
H14A H -0.0680 0.6832 0.2972 0.030 Uiso 0.852(2) 1 calc PR A 1
H14B H -0.0161 0.6181 0.3431 0.030 Uiso 0.852(2) 1 calc PR A 1
C15 C -0.301(2) 0.6238(9) 0.3949(5) 0.034(3) Uani 0.852(2) 1 d PDU A 1
H15A H -0.2148 0.5806 0.4047 0.051 Uiso 0.852(2) 1 calc PR A 1
H15B H -0.4168 0.5986 0.3976 0.051 Uiso 0.852(2) 1 calc PR A 1
H15C H -0.2925 0.6735 0.4183 0.051 Uiso 0.852(2) 1 calc PR A 1
C16 C -0.317(2) 0.5820(10) 0.3078(6) 0.040(3) Uani 0.852(2) 1 d PDU A 1
H16A H -0.2897 0.5998 0.2722 0.059 Uiso 0.852(2) 1 calc PR A 1
H16B H -0.4412 0.5700 0.3105 0.059 Uiso 0.852(2) 1 calc PR A 1
H16C H -0.2520 0.5300 0.3165 0.059 Uiso 0.852(2) 1 calc PR A 1
N1 N 0.1135(13) 0.6129(7) 0.4632(4) 0.0169(19) Uani 0.852(2) 1 d PDU A 1
N2 N -0.2717(16) 0.6506(9) 0.3436(5) 0.030(2) Uani 0.852(2) 1 d PDU A 1
Ru1 Ru 0.16311(14) 0.84241(7) 0.35211(4) 0.0181(3) Uani 0.852(2) 1 d PDU A 1
C21 C 0.413(4) 0.7437(17) 0.4091(10) 0.020(4) Uani 0.148(2) 1 d PDU A 2
C22 C 0.538(3) 0.7451(17) 0.3688(12) 0.021(4) Uani 0.148(2) 1 d PDU A 2
C23 C 0.618(2) 0.829(2) 0.3686(14) 0.021(4) Uani 0.148(2) 1 d PDU A 2
H23 H 0.7076 0.8482 0.3460 0.025 Uiso 0.148(2) 1 calc PR A 2
C24 C 0.540(4) 0.878(2) 0.4073(12) 0.020(4) Uani 0.148(2) 1 d PDU A 2
H24 H 0.5674 0.9364 0.4148 0.025 Uiso 0.148(2) 1 calc PR A 2
C25 C 0.415(5) 0.829(2) 0.4341(8) 0.020(4) Uani 0.148(2) 1 d PDU A 2
H25 H 0.3455 0.8469 0.4625 0.024 Uiso 0.148(2) 1 calc PR A 2
C26 C 0.094(3) 0.814(2) 0.3160(15) 0.020(2) Uani 0.148(2) 1 d PDU A 2
H26 H 0.0271 0.7650 0.3253 0.024 Uiso 0.148(2) 1 calc PR A 2
C27 C 0.223(5) 0.818(2) 0.2770(9) 0.022(2) Uani 0.148(2) 1 d PDU A 2
H27 H 0.2544 0.7716 0.2545 0.026 Uiso 0.148(2) 1 calc PR A 2
C28 C 0.298(5) 0.903(2) 0.2769(10) 0.0218(19) Uani 0.148(2) 1 d PDU A 2
H28 H 0.3882 0.9228 0.2550 0.026 Uiso 0.148(2) 1 calc PR A 2
C29 C 0.214(4) 0.9503(18) 0.3150(14) 0.021(2) Uani 0.148(2) 1 d PDU A 2
H29 H 0.2399 1.0084 0.3236 0.025 Uiso 0.148(2) 1 calc PR A 2
C30 C 0.083(3) 0.900(2) 0.3393(14) 0.020(2) Uani 0.148(2) 1 d PDU A 2
H30 H 0.0051 0.9186 0.3654 0.024 Uiso 0.148(2) 1 calc PR A 2
C31 C 0.304(5) 0.670(2) 0.4249(17) 0.019(3) Uani 0.148(2) 1 d PDU A 2
H31A H 0.2671 0.6384 0.3935 0.023 Uiso 0.148(2) 1 calc PR A 2
H31B H 0.1993 0.6925 0.4423 0.023 Uiso 0.148(2) 1 calc PR A 2
C32 C 0.431(9) 0.653(4) 0.5101(18) 0.021(6) Uani 0.148(2) 1 d PDU A 2
H32A H 0.3212 0.6676 0.5268 0.031 Uiso 0.148(2) 1 calc PR A 2
H32B H 0.4979 0.7050 0.5038 0.031 Uiso 0.148(2) 1 calc PR A 2
H32C H 0.4962 0.6137 0.5327 0.031 Uiso 0.148(2) 1 calc PR A 2
C33 C 0.291(9) 0.534(3) 0.470(3) 0.022(5) Uani 0.148(2) 1 d PDU A 2
H33A H 0.3536 0.4935 0.4922 0.032 Uiso 0.148(2) 1 calc PR A 2
H33B H 0.2640 0.5062 0.4367 0.032 Uiso 0.148(2) 1 calc PR A 2
H33C H 0.1829 0.5510 0.4871 0.032 Uiso 0.148(2) 1 calc PR A 2
C34 C 0.585(5) 0.672(3) 0.3287(19) 0.021(5) Uani 0.148(2) 1 d PDU A 2
H34A H 0.5091 0.6217 0.3341 0.025 Uiso 0.148(2) 1 calc PR A 2
H34B H 0.5671 0.6935 0.2928 0.025 Uiso 0.148(2) 1 calc PR A 2
C35 C 0.889(7) 0.712(4) 0.335(3) 0.022(7) Uani 0.148(2) 1 d PDU A 2
H35A H 0.9350 0.7190 0.2999 0.033 Uiso 0.148(2) 1 calc PR A 2
H35B H 0.9830 0.6979 0.3590 0.033 Uiso 0.148(2) 1 calc PR A 2
H35C H 0.8350 0.7666 0.3461 0.033 Uiso 0.148(2) 1 calc PR A 2
C36 C 0.800(7) 0.584(4) 0.295(3) 0.022(7) Uani 0.148(2) 1 d PDU A 2
H36A H 0.7118 0.5891 0.2680 0.033 Uiso 0.148(2) 1 calc PR A 2
H36B H 0.7974 0.5260 0.3098 0.033 Uiso 0.148(2) 1 calc PR A 2
H36C H 0.9141 0.5952 0.2799 0.033 Uiso 0.148(2) 1 calc PR A 2
N21 N 0.396(6) 0.610(2) 0.4608(16) 0.020(4) Uani 0.148(2) 1 d PDU A 2
N22 N 0.766(5) 0.647(3) 0.336(2) 0.021(5) Uani 0.148(2) 1 d PDU A 2
Ru21 Ru 0.3415(8) 0.8411(4) 0.3522(3) 0.0214(14) Uani 0.148(2) 1 d PDU A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C2 1.422(14) . ?
C1 C5 1.471(15) . ?
C1 C11 1.479(15) . ?
C1 Ru1 2.183(11) . ?
C2 C3 1.449(15) . ?
C2 C14 1.572(17) . ?
C2 Ru1 2.171(12) . ?
C3 C4 1.390(14) . ?
C3 Ru1 2.189(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(14) . ?
C4 Ru1 2.175(12) . ?
C4 H4 0.9500 . ?
C5 Ru1 2.193(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(15) . ?
C6 C10 1.455(15) . ?
C6 Ru1 2.170(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.445(15) . ?
C7 Ru1 2.171(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(14) . ?
C8 Ru1 2.188(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(14) . ?
C9 Ru1 2.183(11) . ?
C9 H9 0.9500 . ?
C10 Ru1 2.226(12) . ?
C10 H10 0.9500 . ?
C11 N1 1.494(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.453(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.456(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N2 1.479(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N2 1.404(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N2 1.451(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.418(19) . ?
C21 C25 1.47(2) . ?
C21 C31 1.48(2) . ?
C21 Ru21 2.178(17) . ?
C22 C23 1.449(19) . ?
C22 C34 1.57(2) . ?
C22 Ru21 2.173(18) . ?
C23 C24 1.387(19) . ?
C23 Ru21 2.191(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.417(19) . ?
C24 Ru21 2.170(18) . ?
C24 H24 0.9500 . ?
C25 Ru21 2.192(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.42(2) . ?
C26 C30 1.47(2) . ?
C26 Ru21 2.174(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.447(19) . ?
C27 Ru21 2.176(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(19) . ?
C28 Ru21 2.188(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.422(19) . ?
C29 Ru21 2.184(17) . ?
C29 H29 0.9500 . ?
C30 Ru21 2.224(18) . ?
C30 H30 0.9500 . ?
C31 N21 1.50(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N21 1.46(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N21 1.45(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N22 1.47(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N22 1.39(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N22 1.45(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C2 C1 C5 107.5(10) . . ?
C2 C1 C11 126.9(11) . . ?
C5 C1 C11 125.6(10) . . ?
C2 C1 Ru1 70.5(6) . . ?
C5 C1 Ru1 70.7(6) . . ?
C11 C1 Ru1 124.1(8) . . ?
C1 C2 C3 108.1(10) . . ?
C1 C2 C14 126.3(11) . . ?
C3 C2 C14 125.4(11) . . ?
C1 C2 Ru1 71.4(6) . . ?
C3 C2 Ru1 71.3(6) . . ?
C14 C2 Ru1 126.1(8) . . ?
C4 C3 C2 107.4(10) . . ?
C4 C3 Ru1 70.9(7) . . ?
C2 C3 Ru1 69.9(6) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Ru1 C3 H3 124.5 . . ?
C3 C4 C5 111.0(10) . . ?
C3 C4 Ru1 72.0(6) . . ?
C5 C4 Ru1 71.8(7) . . ?
C3 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
Ru1 C4 H4 123.3 . . ?
C4 C5 C1 106.0(10) . . ?
C4 C5 Ru1 70.4(6) . . ?
C1 C5 Ru1 70.0(6) . . ?
C4 C5 H5 127.0 . . ?
C1 C5 H5 127.0 . . ?
Ru1 C5 H5 124.3 . . ?
C7 C6 C10 107.9(10) . . ?
C7 C6 Ru1 71.0(6) . . ?
C10 C6 Ru1 72.8(7) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Ru1 C6 H6 121.9 . . ?
C6 C7 C8 108.1(10) . . ?
C6 C7 Ru1 70.9(6) . . ?
C8 C7 Ru1 71.3(6) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Ru1 C7 H7 123.5 . . ?
C9 C8 C7 107.1(10) . . ?
C9 C8 Ru1 71.3(6) . . ?
C7 C8 Ru1 70.0(6) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
Ru1 C8 H8 123.9 . . ?
C8 C9 C10 111.0(10) . . ?
C8 C9 Ru1 71.7(6) . . ?
C10 C9 Ru1 72.9(7) . . ?
C8 C9 H9 124.5 . . ?
C10 C9 H9 124.5 . . ?
Ru1 C9 H9 122.5 . . ?
C9 C10 C6 105.8(10) . . ?
C9 C10 Ru1 69.5(6) . . ?
C6 C10 Ru1 68.6(7) . . ?
C9 C10 H10 127.1 . . ?
C6 C10 H10 127.1 . . ?
Ru1 C10 H10 126.3 . . ?
C1 C11 N1 114.1(9) . . ?
C1 C11 H11A 108.7 . . ?
N1 C11 H11A 108.7 . . ?
C1 C11 H11B 108.7 . . ?
N1 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C14 C2 107.8(11) . . ?
N2 C14 H14A 110.1 . . ?
C2 C14 H14A 110.1 . . ?
N2 C14 H14B 110.1 . . ?
C2 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
C12 N1 C13 109.3(10) . . ?
C12 N1 C11 110.7(9) . . ?
C13 N1 C11 110.4(10) . . ?
C15 N2 C16 109.9(13) . . ?
C15 N2 C14 111.6(13) . . ?
C16 N2 C14 106.0(12) . . ?
C6 Ru1 C2 124.8(4) . . ?
C6 Ru1 C7 38.1(4) . . ?
C2 Ru1 C7 111.1(5) . . ?
C6 Ru1 C4 163.4(5) . . ?
C2 Ru1 C4 63.6(4) . . ?
C7 Ru1 C4 157.5(4) . . ?
C6 Ru1 C9 63.6(4) . . ?
C2 Ru1 C9 160.1(4) . . ?
C7 Ru1 C9 63.1(4) . . ?
C4 Ru1 C9 113.8(5) . . ?
C6 Ru1 C1 112.6(5) . . ?
C2 Ru1 C1 38.1(4) . . ?
C7 Ru1 C1 126.8(4) . . ?
C4 Ru1 C1 63.9(4) . . ?
C9 Ru1 C1 160.9(4) . . ?
C6 Ru1 C8 64.2(4) . . ?
C2 Ru1 C8 126.3(4) . . ?
C7 Ru1 C8 38.7(4) . . ?
C4 Ru1 C8 124.7(4) . . ?
C9 Ru1 C8 37.0(4) . . ?
C1 Ru1 C8 160.8(4) . . ?
C6 Ru1 C3 158.2(4) . . ?
C2 Ru1 C3 38.8(4) . . ?
C7 Ru1 C3 124.5(4) . . ?
C4 Ru1 C3 37.2(4) . . ?
C9 Ru1 C3 126.7(4) . . ?
C1 Ru1 C3 64.2(4) . . ?
C8 Ru1 C3 111.0(4) . . ?
C6 Ru1 C5 128.9(4) . . ?
C2 Ru1 C5 64.6(4) . . ?
C7 Ru1 C5 162.6(4) . . ?
C4 Ru1 C5 37.9(4) . . ?
C9 Ru1 C5 126.8(4) . . ?
C1 Ru1 C5 39.3(4) . . ?
C8 Ru1 C5 157.8(4) . . ?
C3 Ru1 C5 63.8(4) . . ?
C6 Ru1 C10 38.6(4) . . ?
C2 Ru1 C10 159.7(4) . . ?
C7 Ru1 C10 63.7(4) . . ?
C4 Ru1 C10 129.0(5) . . ?
C9 Ru1 C10 37.6(4) . . ?
C1 Ru1 C10 127.4(4) . . ?
C8 Ru1 C10 63.2(4) . . ?
C3 Ru1 C10 160.8(4) . . ?
C5 Ru1 C10 113.9(5) . . ?
C22 C21 C25 107.6(15) . . ?
C22 C21 C31 127(2) . . ?
C25 C21 C31 125(2) . . ?
C22 C21 Ru21 70.8(9) . . ?
C25 C21 Ru21 70.9(9) . . ?
C31 C21 Ru21 125.0(19) . . ?
C21 C22 C23 107.9(15) . . ?
C21 C22 C34 129(2) . . ?
C23 C22 C34 123(2) . . ?
C21 C22 Ru21 71.2(9) . . ?
C23 C22 Ru21 71.3(9) . . ?
C34 C22 Ru21 122(2) . . ?
C24 C23 C22 107.6(16) . . ?
C24 C23 Ru21 70.7(10) . . ?
C22 C23 Ru21 69.9(9) . . ?
C24 C23 H23 126.2 . . ?
C22 C23 H23 126.2 . . ?
Ru21 C23 H23 124.8 . . ?
C23 C24 C25 110.8(17) . . ?
C23 C24 Ru21 72.3(10) . . ?
C25 C24 Ru21 71.9(10) . . ?
C23 C24 H24 124.6 . . ?
C25 C24 H24 124.6 . . ?
Ru21 C24 H24 122.8 . . ?
C24 C25 C21 106.0(16) . . ?
C24 C25 Ru21 70.2(10) . . ?
C21 C25 Ru21 69.9(9) . . ?
C24 C25 H25 127.0 . . ?
C21 C25 H25 127.0 . . ?
Ru21 C25 H25 124.6 . . ?
C27 C26 C30 107.0(16) . . ?
C27 C26 Ru21 71.1(10) . . ?
C30 C26 Ru21 72.4(10) . . ?
C27 C26 H26 126.5 . . ?
C30 C26 H26 126.5 . . ?
Ru21 C26 H26 121.8 . . ?
C26 C27 C28 108.7(16) . . ?
C26 C27 Ru21 70.9(9) . . ?
C28 C27 Ru21 71.1(9) . . ?
C26 C27 H27 125.7 . . ?
C28 C27 H27 125.7 . . ?
Ru21 C27 H27 123.9 . . ?
C29 C28 C27 107.2(16) . . ?
C29 C28 Ru21 71.3(9) . . ?
C27 C28 Ru21 70.2(9) . . ?
C29 C28 H28 126.4 . . ?
C27 C28 H28 126.4 . . ?
Ru21 C28 H28 123.8 . . ?
C28 C29 C30 110.7(17) . . ?
C28 C29 Ru21 71.7(10) . . ?
C30 C29 Ru21 72.7(10) . . ?
C28 C29 H29 124.6 . . ?
C30 C29 H29 124.6 . . ?
Ru21 C29 H29 122.6 . . ?
C29 C30 C26 106.2(16) . . ?
C29 C30 Ru21 69.7(9) . . ?
C26 C30 Ru21 68.7(9) . . ?
C29 C30 H30 126.9 . . ?
C26 C30 H30 126.9 . . ?
Ru21 C30 H30 126.3 . . ?
C21 C31 N21 112(2) . . ?
C21 C31 H31A 109.1 . . ?
N21 C31 H31A 109.1 . . ?
C21 C31 H31B 109.1 . . ?
N21 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
N21 C32 H32A 109.5 . . ?
N21 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N21 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N21 C33 H33A 109.5 . . ?
N21 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N21 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N22 C34 C22 110(2) . . ?
N22 C34 H34A 109.8 . . ?
C22 C34 H34A 109.8 . . ?
N22 C34 H34B 109.8 . . ?
C22 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
N22 C35 H35A 109.5 . . ?
N22 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N22 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N22 C36 H36A 109.5 . . ?
N22 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N22 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 N21 C32 109(3) . . ?
C33 N21 C31 110(3) . . ?
C32 N21 C31 110(3) . . ?
C35 N22 C36 111(3) . . ?
C35 N22 C34 117(3) . . ?
C36 N22 C34 105(3) . . ?
C24 Ru21 C22 63.6(8) . . ?
C24 Ru21 C26 163.2(12) . . ?
C22 Ru21 C26 124.7(11) . . ?
C24 Ru21 C27 157.9(12) . . ?
C22 Ru21 C27 110.8(10) . . ?
C26 Ru21 C27 38.0(6) . . ?
C24 Ru21 C21 64.0(8) . . ?
C22 Ru21 C21 38.0(5) . . ?
C26 Ru21 C21 112.3(11) . . ?
C27 Ru21 C21 126.2(11) . . ?
C24 Ru21 C29 113.8(11) . . ?
C22 Ru21 C29 159.3(12) . . ?
C26 Ru21 C29 64.1(8) . . ?
C27 Ru21 C29 63.1(8) . . ?
C21 Ru21 C29 161.8(12) . . ?
C24 Ru21 C28 124.9(11) . . ?
C22 Ru21 C28 125.6(11) . . ?
C26 Ru21 C28 64.5(8) . . ?
C27 Ru21 C28 38.7(6) . . ?
C21 Ru21 C28 159.9(12) . . ?
C29 Ru21 C28 37.0(5) . . ?
C24 Ru21 C23 37.1(5) . . ?
C22 Ru21 C23 38.8(6) . . ?
C26 Ru21 C23 158.3(12) . . ?
C27 Ru21 C23 124.8(11) . . ?
C21 Ru21 C23 64.1(8) . . ?
C29 Ru21 C23 126.2(11) . . ?
C28 Ru21 C23 110.9(11) . . ?
C24 Ru21 C25 37.9(6) . . ?
C22 Ru21 C25 64.5(7) . . ?
C26 Ru21 C25 128.6(11) . . ?
C27 Ru21 C25 162.0(12) . . ?
C21 Ru21 C25 39.2(6) . . ?
C29 Ru21 C25 127.4(11) . . ?
C28 Ru21 C25 158.5(12) . . ?
C23 Ru21 C25 63.5(8) . . ?
C24 Ru21 C30 128.8(11) . . ?
C22 Ru21 C30 160.3(12) . . ?
C26 Ru21 C30 39.0(6) . . ?
C27 Ru21 C30 63.6(8) . . ?
C21 Ru21 C30 128.1(11) . . ?
C29 Ru21 C30 37.6(6) . . ?
C28 Ru21 C30 63.2(8) . . ?
C23 Ru21 C30 160.4(12) . . ?
C25 Ru21 C30 114.4(11) . . ?
 
_diffrn_measured_fraction_theta_max    0.959
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.959
_refine_diff_density_max    1.116
_refine_diff_density_min   -1.582
_refine_diff_density_rms    0.200
